NCID-ZINC05759078

MMsINC code: MMs02495197

• Type: Neutral
• Formula: C₃₁H₄₆O₇
• SMILES: O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(CC(OC(=O)CCCCCCC(O)=O)CC1)CC3)C
• InChI: InChI=1/C31H46O7/c1-29-14-11-22(38-27(34)8-6-4-3-5-7-26(32)33)18-21(29)9-10-25-24(29)12-15-30(2)23(13-16-31(25,30)36)20-17-28(35)37-19-20/h17,21-25,36H,3-16,18-19H2,1-2H3,(H,32,33)/t21-,22+,23+,24-,25-,29+,30-,31+/m1/s1

Potential Energy
Epot(MMFF94)=166.682 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 530.702 g/mol
• logS: -6.26901
• SlogP: 5.5804
• Reactive groups: 1

Topological Properties

• Globularity: 0.0551039
• Sterimol/B1: 1.969
• Sterimol/B2: 3.77192
• Sterimol/B3: 4.88373
• Sterimol/B4: 9.08271
• Sterimol/L: 23.8941

Surface and Volume Properties

• Accessible surface: 801.446
• Positive charged surface: 575.034
• Negative charged surface: 226.411
• Volume: 517.875
• Hydrophobic surface: 537.852
• Hydrophilic surface: 263.594

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0